Atomic Ionization: sd energy imbalance and Perdew-Zunger self-interaction correction energy penalty in 3d atoms
Fuente:
arXiv
Enregistré dans:
| Auteurs principaux: | Maniar, Rohan, Shukla, Priyanka B., Johnson, J. Karl, Jackson, Koblar A., Perdew, John P. |
|---|---|
| Format: | Preprint |
| Publié: |
2024
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
Documents similaires
The rise and fall of stretched bond errors: Extending the analysis of Perdew-Zunger self-interaction corrections of reaction barrier heights beyond the LSDA
par: Singh, Yashpal, et autres
Publié: (2026)
par: Singh, Yashpal, et autres
Publié: (2026)
Effect of the Gradient of the Spin-Polarization in Density Functional Approximations
par: Maniar, Rohan, et autres
Publié: (2025)
par: Maniar, Rohan, et autres
Publié: (2025)
ΔSCF Excitation Energies Up a Ladder of Ground-State Density Functionals
par: Pollack, Ethan, et autres
Publié: (2025)
par: Pollack, Ethan, et autres
Publié: (2025)
Ensemble Generalization of the Perdew-Zunger Self-Interaction Correction: a Way Out of Multiple Minima and Symmetry Breaking
par: Schwalbe, Sebastian, et autres
Publié: (2024)
par: Schwalbe, Sebastian, et autres
Publié: (2024)
Rationalizing defect formation energies in metals and semiconductors with semilocal density functionals
par: Bazantes, Jorge Vega, et autres
Publié: (2026)
par: Bazantes, Jorge Vega, et autres
Publié: (2026)
QED corrections to the correlated relativistic energy: one-photon processes
par: Margócsy, Adám, et autres
Publié: (2023)
par: Margócsy, Adám, et autres
Publié: (2023)
Competing Ionization and Dissociation: Extension of the energy-dependent frame transformation to the gerade symmetry of H$_2$
par: Hvizdos, David, et autres
Publié: (2024)
par: Hvizdos, David, et autres
Publié: (2024)
Atomically precise metal nanoclusters for energy conversion
par: Hoeun Seong, et autres
Publié: (2024)
par: Hoeun Seong, et autres
Publié: (2024)
Universal Approach for Determining Multi-Dimensional Anharmonic Vibrations from Electronic Quantum Methods
par: Withanage, Kushantha P. K., et autres
Publié: (2025)
par: Withanage, Kushantha P. K., et autres
Publié: (2025)
Alchemical insights into approximately quadratic energies of iso-electronic atoms
par: Krug, Simon León, et autres
Publié: (2024)
par: Krug, Simon León, et autres
Publié: (2024)
Quantum electrodynamic corrections for molecules: Vacuum polarisation and electron self energy in a two-component relativistic framework
par: Janke, Kjell, et autres
Publié: (2024)
par: Janke, Kjell, et autres
Publié: (2024)
Impact of dipole self-energy on cavity-induced nonadiabatic dynamics
par: Fábri, Csaba, et autres
Publié: (2024)
par: Fábri, Csaba, et autres
Publié: (2024)
The effects of dispersion damping and three-body interactions for accurate layered-material exfoliation energies
par: Rumson, Adrian F., et autres
Publié: (2026)
par: Rumson, Adrian F., et autres
Publié: (2026)
Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical space
par: Ehlert, Sebastian, et autres
Publié: (2025)
par: Ehlert, Sebastian, et autres
Publié: (2025)
An investigation into the nonconformity of homogeneous gas limit for kinetic energy density of atomic systems
par: Priya, Priya, et autres
Publié: (2025)
par: Priya, Priya, et autres
Publié: (2025)
Spherical vs. Non-Spherical and Symmetry-Preserving vs. Symmetry-Breaking Densities of Open-Shell Atoms in Density Functional Theory
par: Chowdhury, Shah Tanvir ur Rahman, et autres
Publié: (2021)
par: Chowdhury, Shah Tanvir ur Rahman, et autres
Publié: (2021)
Hyperfine-to-rotational energy transfer in ultracold atom-molecule collisions
par: Liu, Yi-Xiang, et autres
Publié: (2024)
par: Liu, Yi-Xiang, et autres
Publié: (2024)
Dispersion with Fixed Diagonal Matrices: Exchange energy correction and an assessment of the Becke-Roussel exchange hole
par: Weckman, Timo
Publié: (2024)
par: Weckman, Timo
Publié: (2024)
Relativistic fully self-consistent $GW$ for molecules: Total energies and ionization potentials
par: Abraham, Vibin, et autres
Publié: (2024)
par: Abraham, Vibin, et autres
Publié: (2024)
Double-pair Coulomb and Breit photon correction to the correlated relativistic energy
par: Jeszenszki, Péter, et autres
Publié: (2025)
par: Jeszenszki, Péter, et autres
Publié: (2025)
Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework
par: Bi, Sheng, et autres
Publié: (2024)
par: Bi, Sheng, et autres
Publié: (2024)
Simulating one hundred entangled atoms using projected-interacting full configuration interaction wavefunctions corrected by projected density functionals
par: Janesko, Benjamin G.
Publié: (2025)
par: Janesko, Benjamin G.
Publié: (2025)
Diagrammatic theory of the irreducible coupled-cluster self-energy
par: Coveney, Christopher J. N., et autres
Publié: (2023)
par: Coveney, Christopher J. N., et autres
Publié: (2023)
Next-order correction to the Dirac exchange energy of the free electron gas in the thermodynamic limit and generalized gradient approximations
par: Corso, Thiago Carvalho, et autres
Publié: (2023)
par: Corso, Thiago Carvalho, et autres
Publié: (2023)
$GW$+2SOSEX self-energy made positive semi-definite
par: Bruneval, Fabien, et autres
Publié: (2025)
par: Bruneval, Fabien, et autres
Publié: (2025)
Effective core potentials as a pathway to self-interaction error correction: a proof-of-concept study on one-electron systems
par: Lonsdale, Dale R., et autres
Publié: (2024)
par: Lonsdale, Dale R., et autres
Publié: (2024)
Accurate prediction of K-edge excitation energies using state-specific self-consistent perturbation theory
par: Tran, Lan Nguyen
Publié: (2026)
par: Tran, Lan Nguyen
Publié: (2026)
StochasticGW-GPU: rapid quasi-particle energies for molecules beyond 10000 atoms
par: Thomas, Phillip S., et autres
Publié: (2026)
par: Thomas, Phillip S., et autres
Publié: (2026)
How well do one-electron self-interaction-correction methods perform for systems with fractional electrons?
par: Zope, Rajendra R., et autres
Publié: (2024)
par: Zope, Rajendra R., et autres
Publié: (2024)
Why does the $GW$ approximation give accurate quasiparticle energies? The cancellation of vertex corrections quantified
par: Förster, Arno, et autres
Publié: (2024)
par: Förster, Arno, et autres
Publié: (2024)
PyGSC: A Python tool for correcting Kohn-Sham orbital energies by mitigating the delocalization error of density functional approximations
par: An, Zipeng, et autres
Publié: (2026)
par: An, Zipeng, et autres
Publié: (2026)
A direct approach to computing the non-interacting kinetic energy functional
par: Kumar, Dharamveer, et autres
Publié: (2025)
par: Kumar, Dharamveer, et autres
Publié: (2025)
Revealing the regularities of electron correlation energies associated with valence electrons in atoms in the first three rows of the periodic table
par: Hai, G. -Q., et autres
Publié: (2024)
par: Hai, G. -Q., et autres
Publié: (2024)
Post-CCSD(T) corrections in the S66 noncovalent interactions benchmark
par: Semidalas, Emmanouil, et autres
Publié: (2024)
par: Semidalas, Emmanouil, et autres
Publié: (2024)
Ground and excited potential energy surfaces for CaF+Ca interactions and isotope exchange reactions
par: Sardar, Dibyendu, et autres
Publié: (2025)
par: Sardar, Dibyendu, et autres
Publié: (2025)
Complex potential energy surfaces: gradients with projected CAP technique
par: Mondal, Soubhik, et autres
Publié: (2025)
par: Mondal, Soubhik, et autres
Publié: (2025)
Role of time-frequency correlations in two-photon-two-atom resonance energy transfer
par: León-Montiel, Roberto de J., et autres
Publié: (2024)
par: León-Montiel, Roberto de J., et autres
Publié: (2024)
Beyond quasi-particle self-consistent $GW$ for molecules with vertex corrections
par: Förster, Arno
Publié: (2024)
par: Förster, Arno
Publié: (2024)
Low-energy proton impact dynamics on hydrocarbons: Dependence on kinetic energy and incident site
par: Viveiros, Misa, et autres
Publié: (2025)
par: Viveiros, Misa, et autres
Publié: (2025)
Thermodynamic potentials from a probabilistic view on the system-environment interaction energy
par: Rahbar, Mohammad, et autres
Publié: (2025)
par: Rahbar, Mohammad, et autres
Publié: (2025)
Documents similaires
-
The rise and fall of stretched bond errors: Extending the analysis of Perdew-Zunger self-interaction corrections of reaction barrier heights beyond the LSDA
par: Singh, Yashpal, et autres
Publié: (2026) -
Effect of the Gradient of the Spin-Polarization in Density Functional Approximations
par: Maniar, Rohan, et autres
Publié: (2025) -
ΔSCF Excitation Energies Up a Ladder of Ground-State Density Functionals
par: Pollack, Ethan, et autres
Publié: (2025) -
Ensemble Generalization of the Perdew-Zunger Self-Interaction Correction: a Way Out of Multiple Minima and Symmetry Breaking
par: Schwalbe, Sebastian, et autres
Publié: (2024) -
Rationalizing defect formation energies in metals and semiconductors with semilocal density functionals
par: Bazantes, Jorge Vega, et autres
Publié: (2026)